| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3127918
Max Phase: Preclinical
Molecular Formula: C21H22N6O
Molecular Weight: 374.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc(C3CCOC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Standard InChI: InChI=1S/C21H22N6O/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-4,7-9,13H,5-6,10H2,1-2H3,(H4,22,23,25,26)
Standard InChI Key: ANHBUKWTOYLNKK-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 367 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 374.45 | Molecular Weight (Monoisotopic): 374.1855 | AlogP: 3.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.86 | CX LogP: 3.49 | CX LogD: 3.38 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.81 |
References
| 1. Lam T, Hilgers MT, Cunningham ML, Kwan BP, Nelson KJ, Brown-Driver V, Ong V, Trzoss M, Hough G, Shaw KJ, Finn J.. (2014) Structure-based design of new dihydrofolate reductase antibacterial agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines., 57 (3): [PMID:24428639] [10.1021/jm401204g] |
Source
Source(1):